Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	20038
Common Name:	PA(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name:	1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycero-3-phosphate
RefMet Name:	PA 18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)
Synonyms:	PA(18:1/22:6) [PubChem Synonyms]
Exact Mass:	746.4887 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C43H71O8P
InChIKey:	VHSGASDFETVZBV-PYQLHGAXSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Diacylglycerophosphates [GP1001]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52928634
LIPID MAPS ID:	LMGP10010040
CHEBI ID:	139413
HMDB ID:	HMDB0114943

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.